Try beta.chemspider
4,5-Dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.0~1,5~.0~6,11~.0~14,16~]nonadeca-2,11-dien-19-one
CC1CC2C(C2(C)C)C3C=C4COC(OC4C5(C1(C3=O)C=C(C5O)C)O)(C)C
InChI=1S/C23H32O5/c1-11-9-22-12(2)7-15-16(20(15,3)4)14(18(22)25)8-13-10-27-21(5,6)28-19(13)23(22,26)17(11)24/h8-9,12,14-17,19,24,26H,7,10H2,1-6H3
ONMDPPVVEFWDOD-UHFFFAOYSA-N
CSID:465655, http://www.chemspider.com/Chemical-Structure.465655.html (accessed 17:06, May 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.29 (Adapted Stein & Brown method) Melting Pt (deg C): 202.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.57E-012 (Modified Grain method) Subcooled liquid VP: 2.71E-010 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.168 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.531E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -11.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7023 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6123 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2376 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9023 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.61E-008 Pa (2.71E-010 mm Hg) Log Koa (Koawin est ): 14.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 83 Octanol/air (Koa) model: 95.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.1565 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.864 (BCF = 73.12) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 1.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.612E+009 hours (3.588E+008 days) Half-Life from Model Lake : 9.395E+010 hours (3.915E+009 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00087 0.356 1000 Water 5.86 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.398 3.89e+004 0 Persistence Time: 6.23e+003 hr
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